Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
1747 |
1676 |
273.54 |
|
|
|
| 2 |
A' |
852 |
818 |
9.98 |
|
|
|
| 3 |
A' |
664 |
637 |
22.01 |
|
|
|
| 4 |
A' |
340 |
326 |
168.52 |
|
|
|
| 5 |
A' |
240 |
231 |
0.36 |
|
|
|
| 6 |
A" |
367 |
352 |
1.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2105.3 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2019.8 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.